2-butyl-3-(4-chlorophenyl)aniline

C16H18ClN — CID 123586826

IUPAC2-butyl-3-(4-chlorophenyl)aniline
SMILESCCCCc1c(N)cccc1-c1ccc(Cl)cc1
InChIInChI=1S/C16H18ClN/c1-2-3-5-15-14(6-4-7-16(15)18)12-8-10-13(17)11-9-12/h4,6-11H,2-3,5,18H2,1H3
InChIKeyYJAVXZJFCFRKPT-UHFFFAOYSA-N
MW259.78 g/mol
LogP4.93
Rot. Bonds4

About 2-butyl-3-(4-chlorophenyl)aniline

2-butyl-3-(4-chlorophenyl)aniline (PubChem CID 123586826) has the molecular formula C16H18ClN and a molecular weight of 259.78 g/mol. Its IUPAC name is 2-butyl-3-(4-chlorophenyl)aniline.

Molecular Properties

Compound Name2-butyl-3-(4-chlorophenyl)aniline
PubChem CID123586826
Molecular FormulaC16H18ClN
Molecular Weight259.78 g/mol
Exact Mass259.11
IUPAC Name2-butyl-3-(4-chlorophenyl)aniline
SMILESCCCCc1c(N)cccc1-c1ccc(Cl)cc1
InChIInChI=1S/C16H18ClN/c1-2-3-5-15-14(6-4-7-16(15)18)12-8-10-13(17)11-9-12/h4,6-11H,2-3,5,18H2,1H3
InChIKeyYJAVXZJFCFRKPT-UHFFFAOYSA-N
XLogP4.93
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.78
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-(4-chlorophenyl)aniline?
The IUPAC name of 2-butyl-3-(4-chlorophenyl)aniline (CID 123586826) is 2-butyl-3-(4-chlorophenyl)aniline.
What is the SMILES notation for 2-butyl-3-(4-chlorophenyl)aniline?
The canonical SMILES for 2-butyl-3-(4-chlorophenyl)aniline is CCCCc1c(N)cccc1-c1ccc(Cl)cc1.
What is the InChIKey of 2-butyl-3-(4-chlorophenyl)aniline?
The InChIKey is YJAVXZJFCFRKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN/c1-2-3-5-15-14(6-4-7-16(15)18)12-8-10-13(17)11-9-12/h4,6-11H,2-3,5,18H2,1H3.
What are the key properties of 2-butyl-3-(4-chlorophenyl)aniline?
2-butyl-3-(4-chlorophenyl)aniline has a molecular weight of 259.78 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-(4-chlorophenyl)aniline is sourced from PubChem (CID 123586826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).